含烟碱多元系统气-液相平衡的理论预测

Theoretical Prediction of Vapor-Liquid Phase Equilibrium for Multicomponent System Containing Nicotine

利用拟导体屏蔽链节活度系数(COSMO-SAC)模型研究了甘油、丙二醇、水及烟碱构成的三元和四元系统的气-液相平衡,研究结果表明,对于甘油-丙二醇-烟碱系统,甘油摩尔分数的增加和温度的降低均有利于烟碱的气化释放。对于甘油-水-烟碱系统,甘油摩尔分数在一定范围内的变化不会明显改变气相组成,但当甘油摩尔分数大于0.9时,温度越低越有利于烟碱的气化释放。对于水-丙二醇-烟碱系统,当水的摩尔分数小于0.3或高于0.7时,温度越低越有利于烟碱的气化释放。对于水-丙二醇-甘油-烟碱系统,液相摩尔分数在较宽范围内的变化都不会明显改变气相组成,即气相组成有一个较宽的平台区。

The aim of this paper is to investigate the phase behavior of glycerol,1,2-propanediol,water,and nicotine in heated cigarettes,and explore the influence of temperature and composition(in mole fractions)on the release of nicotine during vaporization.Conductor-like Screen Model for Segment Activity Coefficient(COSMO-SAC)was employed to study the vapor-liquid phase equilibria of ternary and quaternary systems composed of glycerol,1,2-propanediol,water,and nicotine.For the glycerol-1,2-propanediol-nicotine system,an increase in glycerol mole fraction in the liquid phase promotes the release of nicotine during vaporization.Lower temperatures are more favorable for the vaporization of nicotine.For the glycerol-water-nicotine system,the variation of glycerol composition over a certain range does not significantly change the gas phase composition.Only when the mole fraction of glycerol exceeds 0.9,lower temperatures are more favorable for the vaporization of nicotine.For the water-1,2-propanediol-nicotine system,lower temperatures are more favorable for the vaporization of nicotine when the mole fraction of water is less than 0.3 or greater than 0.7.For the water-1,2-propanediol-glycerol-nicotine system,the change of liquid phase composition over a wide range does not significantly change the gas phase composition,that is,the gas phase composition has a wide platform region.